Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C16H24O9S/c1-6-26-16-15(24-11(5)20)14(23-10(4)19)13(22-9(3)18)12(25-16)7-21-8(2)17/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
SMILES CCS[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI Key YPNFVZQPWZMHIF-LJIZCISZSA-N
Molecular Formula C16H24O9S
Exact Mass 392.421 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YPNFVZQPWZMHIF-LJIZCISZSA-N/NMR/1H/CDCl3/400
License URL
Source https://www.chemotion-repository.net/inchikey/YPNFVZQPWZMHIF-LJIZCISZSA-N/NMR/1H/CDCl3/400
Version
Author Benjamin Goerling
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:43:44.411921
MetadataModified 2024-09-07T12:09:15.817973
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
16015101 PubChem: Thomson Pharma
SCHEMBL4181385 SureChEMBL
10960161 PubChem
26748184 eMolecules
CB9731426 ChemicalBook
J789.855J Nikkaji
POCTEI CCDC
ZINC000033358925 ZINC
The data in this table is sourced from UniChem at EBI.